Journal
MOLECULAR SIMULATION
Volume 43, Issue 1, Pages 13-18Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2016.1221072
Keywords
Molecular dynamics; silica; silica pore; slit pore; simulation
Funding
- Deutsche Forschungsgemeinschaft [FOR 1583, Dr300/11-2, Vo-905/9-2]
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We present a detailed approach to create realistic silica pores for computer simulations especially molecular dynamics (MD) simulations. These pores are essential for all different kinds of simulations with liquids in silica confinements. Despite wide use of silica pores in simulations, a detailed documentation how to create these pores for simulations still lacks. This issue is of high significance because with the help of this paper every researcher can build own silica pores with desired geometries and is not stick to already existing pores. We discuss problems that might occur during the whole process and how to solve these problems. So far more than 3 different silica pores have been created with this method and used successfully as confinement material in MD simulations.
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